N-(2,2-dimethylcyclopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide

C13H16FN3O3 — CID 62180358

IUPACN-(2,2-dimethylcyclopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
SMILESCNc1cc(C(=O)NC2CC2(C)C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H16FN3O3/c1-13(2)6-11(13)16-12(18)7-4-9(15-3)8(14)5-10(7)17(19)20/h4-5,11,15H,6H2,1-3H3,(H,16,18)
InChIKeyWBZFZMXNMYXZAS-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.30
Rot. Bonds4

About N-(2,2-dimethylcyclopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide

N-(2,2-dimethylcyclopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide (PubChem CID 62180358) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is N-(2,2-dimethylcyclopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2,2-dimethylcyclopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
PubChem CID62180358
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC NameN-(2,2-dimethylcyclopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
SMILESCNc1cc(C(=O)NC2CC2(C)C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H16FN3O3/c1-13(2)6-11(13)16-12(18)7-4-9(15-3)8(14)5-10(7)17(19)20/h4-5,11,15H,6H2,1-3H3,(H,16,18)
InChIKeyWBZFZMXNMYXZAS-UHFFFAOYSA-N
XLogP2.30
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 55042740
N-(2,2-dimethylcyclopropyl)-2,5-difluoro-3-nitrobenzamide
CID 107122006
N-(cyclopropylmethyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62172044
4-fluoro-5-(methylamino)-2-nitro-N-pyrimidin-2-ylbenzamide
CID 62172631
4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 62170865
N-cyclopropyl-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide
CID 62168087
5-chloro-N-(2,2-dimethylcyclopropyl)-2-(methylamino)benzamide
CID 55047042
4-fluoro-5-(methylamino)-2-nitro-N-pyridin-4-ylbenzamide
CID 62165049
N-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62168697
4,5-difluoro-2-nitro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 75417753
4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide
CID 63962094
4-fluoro-5-(methylamino)-2-nitro-N-pyridin-2-ylbenzamide
CID 62171860

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylcyclopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide?
The IUPAC name of N-(2,2-dimethylcyclopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide (CID 62180358) is N-(2,2-dimethylcyclopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide.
What is the SMILES notation for N-(2,2-dimethylcyclopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide?
The canonical SMILES for N-(2,2-dimethylcyclopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide is CNc1cc(C(=O)NC2CC2(C)C)c([N+](=O)[O-])cc1F.
What is the InChIKey of N-(2,2-dimethylcyclopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide?
The InChIKey is WBZFZMXNMYXZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-13(2)6-11(13)16-12(18)7-4-9(15-3)8(14)5-10(7)17(19)20/h4-5,11,15H,6H2,1-3H3,(H,16,18).
What are the key properties of N-(2,2-dimethylcyclopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide?
N-(2,2-dimethylcyclopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide has a molecular weight of 281.29 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylcyclopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide is sourced from PubChem (CID 62180358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).